2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene

C36H43F — CID 58699012

About 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene

2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene (PubChem CID 58699012) has the molecular formula C36H43F and a molecular weight of 494.74 g/mol. Its IUPAC name is 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene
• PubChem CID: 58699012
• Molecular Formula: C36H43F
• Molecular Weight: 494.74 g/mol
• Exact Mass: 494.33
• IUPAC Name: 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene
• SMILES: C/C=C/CCc1ccc(C=Cc2ccc(CCC3CCC(C[C@H](C)c4ccccc4)CC3)cc2F)cc1
• InChI: InChI=1S/C36H43F/c1-3-4-6-9-29-12-14-31(15-13-29)22-24-35-25-23-33(27-36(35)37)21-18-30-16-19-32(20-17-30)26-28(2)34-10-7-5-8-11-34/h3-5,7-8,10-15,22-25,27-28,30,32H,6,9,16-21,26H2,1-2H3/b4-3+,24-22?/t28-,30?,32?/m0/s1
• InChIKey: JSQJSERNURDNAS-FXCAWSNUSA-N
• XLogP: 10.44
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.74
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene (CID 58699012) is 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene.

What is the SMILES notation for 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene?

The canonical SMILES for 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene is C/C=C/CCc1ccc(C=Cc2ccc(CCC3CCC(C[C@H](C)c4ccccc4)CC3)cc2F)cc1.

What is the InChIKey of 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene?

The InChIKey is JSQJSERNURDNAS-FXCAWSNUSA-N. The full InChI is InChI=1S/C36H43F/c1-3-4-6-9-29-12-14-31(15-13-29)22-24-35-25-23-33(27-36(35)37)21-18-30-16-19-32(20-17-30)26-28(2)34-10-7-5-8-11-34/h3-5,7-8,10-15,22-25,27-28,30,32H,6,9,16-21,26H2,1-2H3/b4-3+,24-22?/t28-,30?,32?/m0/s1.

What are the key properties of 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene?

2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene has a molecular weight of 494.74 g/mol, XLogP of 10.44, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 58699012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).